Information card for entry 7159758

Structure parameters

• Formula: C28 H30 O11
• Calculated formula: C28 H30 O11
• SMILES: C1=C(OC)C(=O)C(=C2C[C@@H]3C(=O)C(=C(OC)[C@@]4([C@@H](O)c5cc(OC)c(OC)c(OC)c5C[C@@]124)C3=O)OC)OC.C1=C(OC)C(=O)C(=C2C[C@H]3C(=O)C(=C(OC)[C@]4([C@H](O)c5cc(OC)c(OC)c(OC)c5C[C@]124)C3=O)OC)OC
• Title of publication: Brønsted acid- and Ni(II)-catalyzed C-H oxidation/rearrangement of cyclotriveratrylenes (CTVs) to cyclic and acyclic quinones as potential anti-cancer agents.
• Authors of publication: Darole, Ratanamala S.; Choudhary, Shailendra Singh; Sharma, Himanshu; Mali, Bhupendra P.; Gopu, Booblan; Vanka, Kumar; Senthilkumar, Beeran
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2024
• Journal volume: 22
• Journal issue: 5
• Pages of publication: 1038 - 1046
• a: 10.229 ± 0.002 Å
• b: 12.381 ± 0.003 Å
• c: 20.06 ± 0.004 Å
• α: 90°
• β: 98.934 ± 0.007°
• γ: 90°
• Cell volume: 2509.7 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.04
• Residual factor for significantly intense reflections: 0.0361
• Weighted residual factors for significantly intense reflections: 0.0977
• Weighted residual factors for all reflections included in the refinement: 0.1011
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No